ACCESSION: MSBNK-BGC_Munich-RP003802
RECORD_TITLE: Tricosanoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 38

CH$NAME: Tricosanoyl Ethanolamide
CH$NAME: Tricosanoyl-EA
CH$NAME: N-(2-hydroxyethyl)tricosanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₅H₅₁NO₂
CH$EXACT_MASS: 397.39198
CH$SMILES: O=C(CCCCCCCCCCCCCCCCCCCCCC)NCCO
CH$IUPAC: InChI=1S/C25H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)26-23-24-27/h27H,2-24H2,1H3,(H,26,28)
CH$LINK: CAS 171022-15-4
CH$LINK: LIPIDMAPS LMFA08040053
CH$LINK: PUBCHEM CID:14455160
CH$LINK: INCHIKEY WFRQXTUCHBFZII-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24842026
CH$LINK: COMPTOX DTXSID70560545

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.751 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 398.3993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0002-0009000000-2b64e3d7f93fb7d9e7a7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  89.0599 82 25
  151.1475 42 13
  185.0695 36 11
  208.0822 38 11
  211.1487 38 11
  225.1953 36 11
  250.0954 46 14
  251.1035 42 13
  261.316 60 18
  278.2235 52 16
  283.3337 40 12
  305.1878 54 16
  309.1214 44 13
  321.351 82 25
  330.2792 38 11
  331.1652 54 16
  331.2155 56 17
  345.3508 40 12
  355.2878 40 12
  366.293 78 24
  374.0832 62 19
  380.3836 82 25
  381.3714 358 112
  382.3804 66 20
  383.3769 96 30
  388.3425 42 13
  389.0805 50 15
  393.3887 46 14
  397.2756 76 23
  397.3304 74 23
  398.3988 3192 999
  400.31 284 88
//